3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate

C40H74N2O3 — CID 171432295

IUPAC3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCCN(C)C)CC(=O)N1CCCCCCCCCCCCC
InChIInChI=1S/C40H74N2O3/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-32-38-37(40(44)45-35-31-33-41(3)4)36-39(43)42(38)34-30-28-26-24-22-16-14-12-10-8-6-2/h13,15,18-19,37-38H,5-12,14,16-17,20-36H2,1-4H3/b15-13-,19-18-/t37-,38+/m0/s1
InChIKeyVNOVVTYPIVZNAE-POTFXHOWSA-N
MW631.04 g/mol
LogP10.82
Rot. Bonds31

About 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate

3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate (PubChem CID 171432295) has the molecular formula C40H74N2O3 and a molecular weight of 631.04 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate
PubChem CID171432295
Molecular FormulaC40H74N2O3
Molecular Weight631.04 g/mol
Exact Mass630.57
IUPAC Name3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCCN(C)C)CC(=O)N1CCCCCCCCCCCCC
InChIInChI=1S/C40H74N2O3/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-32-38-37(40(44)45-35-31-33-41(3)4)36-39(43)42(38)34-30-28-26-24-22-16-14-12-10-8-6-2/h13,15,18-19,37-38H,5-12,14,16-17,20-36H2,1-4H3/b15-13-,19-18-/t37-,38+/m0/s1
InChIKeyVNOVVTYPIVZNAE-POTFXHOWSA-N
XLogP10.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
3,7-Dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
CID 54457037
2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
CID 68803193
2-Ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
CID 68803197
2-Ethylhexyl 1-octadec-9-enyl-5-oxopyrrolidine-3-carboxylate
CID 68803198
2-Methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
CID 68803832
(2R,3R)-2-cyclohex-2-en-1-yl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 90369220
Hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
CID 123777186
1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 134470445
ethyl (2R,4S)-5-[(1E,6Z)-5-cyclohepta-2,4,6-trien-1-ylcycloocta-1,4,6-trien-1-yl]-4-(2,5-dioxopyrrolidin-1-yl)-2-methylpentanoate
CID 145184606
1-O-[(E)-2-butyloct-5-enyl] 19-O-(2-butyloctyl) (10R)-10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 153370641
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate
CID 155097942

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate (CID 171432295) is 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate is CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)OCCCN(C)C)CC(=O)N1CCCCCCCCCCCCC.
What is the InChIKey of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate?
The InChIKey is VNOVVTYPIVZNAE-POTFXHOWSA-N. The full InChI is InChI=1S/C40H74N2O3/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-32-38-37(40(44)45-35-31-33-41(3)4)36-39(43)42(38)34-30-28-26-24-22-16-14-12-10-8-6-2/h13,15,18-19,37-38H,5-12,14,16-17,20-36H2,1-4H3/b15-13-,19-18-/t37-,38+/m0/s1.
What are the key properties of 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate?
3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate has a molecular weight of 631.04 g/mol, XLogP of 10.82, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl (2R,3S)-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxo-1-tridecylpyrrolidine-3-carboxylate is sourced from PubChem (CID 171432295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).